7-(2-methoxyphenyl)-2-(2-methoxypropan-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 743974
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C(OC)(C)C
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C(OC)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,24-4)17-20-13-9-11(10-19-16(22)15(13)21-17)12-7-5-6-8-14(12)23-3/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: UXIGKALJXZRUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyphenyl)-2-(2-methoxypropan-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(2-methoxyphenyl)-2-(2-methoxypropan-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-methoxy-1-methylethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.99242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8534131
• LogD (pH = 7.4): 1.8454498
• Log P: 1.8550721
• 摩尔折射率: 91.6891 cm^3
• 极化性: 34.880917 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.74
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4